MolProp TK 2.1.3

New features

  • Adding pictures to describe OEGetXLogP and OEGet2dPSA in documentation.
  • OEMolProp::OEFilter through its dependence on Neutral pH model (OESetNeutralpHModel) has been refined to reflect feedback from collaborators. In particular isoxazoles and oxadiazoles were added while pyrazoles and aryl sulfonamides were refined. Aryl sulfonamide refinement also incorporated changes based on newly obtained experimental data.

Minor bug fixes

  • Through its dependence on OESetNeutralpHModel OEMolProp::OEFilter now correctly addresses beta di-amino groups so that if all other considerations are equivalent, secondary amines are treated as most basic, followed by primary amines, with tertiary amine being treated as least basic.